Chemical ID: 6877082

Cc1c(c2c(s1)ncn(c2=O)CCC(C)C)c3ccc(cc3)Br
Chemical ID:
6877082
Name [?]:
9-(4-bromophenyl)-3-isopentyl-8-methyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CCC(C)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H19BrN2OS/c1-11(2)8-9-21-10-20-17-16(18(21)22)15(12(3)23-17)13-4-6-14(19)7-5-13/h4-7,10-11H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:15,16,1,18,22,19,21,13,12,8,14,2,17,20,3,4,5,10,23,7,9,11,6/E:(1,2)(4,5)(6,7)/rA:23nCCCCCSNCNCOCCCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s13;s14;s14;s3;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19BrN2OS
All Atoms:42
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:11.7989
Area:542.203
Solvation:-1.75616
Coulombic:-24.4409
Bond Count [?]
All:25
Single:18
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:391.326
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.55
LogP (Chemaxon):4.97

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